Reaction classification by similarity: the influence of steric congestion
Explore this paper's citation graph
Summary
A fast methodology for calculating steric hindrance is presented, the obtained descriptor is used in the calculation of a steric similarity index between reactions, and it is used inside the existing classification scheme to group together either reaction with similar steric demand, or reactions with both similar electronic and steric properties.
- Type
- article
- Published
- 1998-05-21
- Cited by
- 4
- References
- 18
- OpenAlex
- https://openalex.org/W2071122984
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:97919413
Keywords
Steric effects, Chemistry, Similarity (geometry), Computational chemistry, Stereochemistry
References
- Advances in Molecular Similarity
- Symbolic equations and their applications to reaction design
- Reaction prediction: the suggestions of the Beppe program
- Organic synthesis planning: Some hints from similarity
- Models, concepts, theories, and formal languages in chemistry and their use as a basis for computer assistance in chemistry
- Geometric requirements for reactivity: the simulation of access to reaction centers and the influence of atomic deformation on it
- From Chemical Topology to 3D Geometry
- Further Development of a Reaction Generator in the SOPHIA System for Organic Reaction Prediction. Knowledge-Guided Addition of Suitable Atoms and/or Atomic Groups to Product Skeleton
- Simulation and evaluation of chemical synthesis. Congestion: a conformation-dependent function of steric environment at a reaction center. Application with torsional terms to stereoselectivity of nucleophilic additions to ketones
- On Characterization of Molecular Shapes
- Development of 3-dimensional molecular descriptors
- Organic synthesis planning: An algorithm for selecting strategic bond forming sequences
- Reduced Dimensional Representations of Molecular Structure
- Molecular Shape Profiles
- Some Notes on Randic-Razinger's Approach to Characterization of Molecular Shapes
- CAMEO: a program for the logical prediction of the products of organic reactions
- Comprehensive System for Classification and Nomenclature of Organic Reactions
- A new treatment of chemical reactivity: Development of EROS, an expert system for reaction prediction and synthesis design
Cited by
Related papers
- ФОРМИРОВAНИЕ ГОТОВНОСТИ БУДУЩИХ ПЕДAГОГОВ К ОРГAНИЗAЦИИ РAБОТЫ ПО РAЗВИТИЮ ВAЛЕОЛОГИЧЕСКОЙ КУЛЬТУРЫ ШКОЛЬНИКОВ
- A GEOMETRIC MEAN IN THE FURUTA INEQUALITY
- Darstellung perhalogenierter Dimethyldisulfane durch photochemische Reaktion von CSF2 und CSFCI mit Sulfenylbromiden bzw. ‐chloriden
- Modelling of Substituents Electronic and Steric Effects for Effective Analysis of Organoelement and Organophosphorus Reactivity
- Modelling of Substituents Electronic and Steric Effects for Effective Analysis of Organoelement and Organophosphorus Reactivity